1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one

C17H27N3O2S — CID 45181275

IUPAC1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESCc1nc(CNCC2(O)CCCN(CC3CCC3)C2=O)sc1C
InChIInChI=1S/C17H27N3O2S/c1-12-13(2)23-15(19-12)9-18-11-17(22)7-4-8-20(16(17)21)10-14-5-3-6-14/h14,18,22H,3-11H2,1-2H3
InChIKeySWCNXQUBQHBKNO-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.00
Rot. Bonds6

About 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one

1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one (PubChem CID 45181275) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one
PubChem CID45181275
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one
SMILESCc1nc(CNCC2(O)CCCN(CC3CCC3)C2=O)sc1C
InChIInChI=1S/C17H27N3O2S/c1-12-13(2)23-15(19-12)9-18-11-17(22)7-4-8-20(16(17)21)10-14-5-3-6-14/h14,18,22H,3-11H2,1-2H3
InChIKeySWCNXQUBQHBKNO-UHFFFAOYSA-N
XLogP2.00
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one (CID 45181275) is 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one is Cc1nc(CNCC2(O)CCCN(CC3CCC3)C2=O)sc1C.
What is the InChIKey of 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one?
The InChIKey is SWCNXQUBQHBKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-12-13(2)23-15(19-12)9-18-11-17(22)7-4-8-20(16(17)21)10-14-5-3-6-14/h14,18,22H,3-11H2,1-2H3.
What are the key properties of 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one?
1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one has a molecular weight of 337.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-[[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45181275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).